S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate

C10H12N2O2S — CID 162410967

IUPACS-phenyl 2-[(2-aminoacetyl)amino]ethanethioate
SMILESNCC(=O)NCC(=O)Sc1ccccc1
InChIInChI=1S/C10H12N2O2S/c11-6-9(13)12-7-10(14)15-8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,12,13)
InChIKeyRIJNAKBXVJOZJW-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.38
Rot. Bonds4

About S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate

S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate (PubChem CID 162410967) has the molecular formula C10H12N2O2S and a molecular weight of 224.29 g/mol. Its IUPAC name is S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate.

Molecular Properties

Compound NameS-phenyl 2-[(2-aminoacetyl)amino]ethanethioate
PubChem CID162410967
Molecular FormulaC10H12N2O2S
Molecular Weight224.29 g/mol
Exact Mass224.06
IUPAC NameS-phenyl 2-[(2-aminoacetyl)amino]ethanethioate
SMILESNCC(=O)NCC(=O)Sc1ccccc1
InChIInChI=1S/C10H12N2O2S/c11-6-9(13)12-7-10(14)15-8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,12,13)
InChIKeyRIJNAKBXVJOZJW-UHFFFAOYSA-N
XLogP0.38
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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S-phenyl 2-iodoethanethioate
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CID 587568
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031
2-amino-N-(3-phenylprop-2-ynyl)acetamide
CID 112687685
2-amino-N-[2-(2-aminophenyl)-2-oxoethyl]acetamide
CID 21125527
2-[[2-[(2-phenylsulfanylacetyl)amino]acetyl]amino]acetic acid
CID 43387626
2-amino-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide
CID 60848322
2-amino-N-[2-(2-methylanilino)-2-oxoethyl]acetamide
CID 60848997
2-amino-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide
CID 55049954

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate?
The IUPAC name of S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate (CID 162410967) is S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate.
What is the SMILES notation for S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate?
The canonical SMILES for S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate is NCC(=O)NCC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate?
The InChIKey is RIJNAKBXVJOZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c11-6-9(13)12-7-10(14)15-8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,12,13).
What are the key properties of S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate?
S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate has a molecular weight of 224.29 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate is sourced from PubChem (CID 162410967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).